Information card for entry 4030458

Structure parameters

• Formula: C17 H11 F8 N
• Calculated formula: C17 H11 F8 N
• SMILES: FC1(F)C23[C@@H]4N([C@@H](C=C4)C2(C1(F)F)C(F)(F)C3(F)F)Cc1ccccc1
• Title of publication: Synthesis and Properties of the Strained Alkene Perfluorobicyclo[2.2.0]hex-1(4)-ene.
• Authors of publication: Junk, Christopher P.; He, Yigang; Zhang, Yin; Smith, Joshua R.; Gleiter, Rolf; Kass, Steven R.; Jasinski, Jerry P.; Lemal, David M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1523 - 1532
• a: 12.154 ± 0.003 Å
• b: 9.965 ± 0.003 Å
• c: 12.74 ± 0.003 Å
• α: 90°
• β: 101.872 ± 0.019°
• γ: 90°
• Cell volume: 1510 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1646
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No